GCA-EoS: A SAFT group contribution model—Extension to mixtures containing aromatic hydrocarbons and associating compounds

• Published in: Fluid phase equilibria 2011-07, Vol.306 (1), p.112-123
• Main Authors: Sánchez, F.A., Pereda, S., Brignole, E.A.
• Format: Article
• Language: English
• Subjects: Alkanols; Aromatic hydrocarbons; Chemical thermodynamics; Chemistry; Equation of state with association; Exact sciences and technology; GCA-EoS; General and physical chemistry; Mixtures; Thermodynamic properties; Water
• ISSN: 0378-3812; 1879-0224
• DOI: 10.1016/j.fluid.2011.03.024

► GCA-EoS takes into account association using a SAFT-like group contribution term. ► GCA-EoS is extended to mixtures of aromatic hydrocarbons and associating compounds. ► The mixtures under study are particularly important for industrial applications. ► VLE, LLE and critical locus experimental data were modeled. ► Excellent agreement with experimental data in a wide temperature range is achieved. GCA-EoS is the first equation of state that takes into account association using a SAFT-like group contribution term. It has been recently upgraded to deal simultaneously with multiple associating and solvating groups. In this work a review of applications and parameters revisions are presented and the GCA-EoS extension to aromatic hydrocarbons is discussed. These compounds are important in different industrial fields (textile, fine chemicals, pharmaceutical, petrochemicals, materials, etc.). Moreover, compounds like phenol play a major role not only in several polymers syntheses but also in biomass processing mixtures. Specifically, the extension to systems containing aromatic hydrocarbons (BETX and alkylbenzenes), water and alkanols is discussed.